Two-dimensional electron gas in GaAs/SrHfO_3 heterostructure

摘要

The Ⅲ-Ⅴ/perovskite-oxide system can potentially create new material properties and new device applications by combining the rich properties of perovskite-oxides together with the superior optical and electronic properties of Ⅲ-Ⅴs. The structural and electronic properties of the surface and interface are studied using first-principles calculations for the GaAs/SrHfO_3 heterostructure. We investigate the specific adsorption sites and the atomic structure at the initial growth stage of GaAs on the SrHfO_3 (001) substrate. Ga and As adsorption atoms preferentially adsorb at the top sites of oxygen atoms under different coverage. The energetically favorable interfaces are presented among the atomic arrangements of the GaAs/SrHfO_3 interfaces. Our calculations predict the existing of the two-dimensional electron gas in the GaAs/ SrHfO_3 heterostructure.